发表于 2014-10-28 16:28:59
本帖最后由 小苹果 于 2014-10-28 16:30 编辑 |
想比较双自由基特征指数yi.yi的定义是occupation numbers of the LUNO+i, where i = 0, 1, ... (LUNO = Lowest Unoccupied Natural Orbital) at the spin-projected spin-unrestricted Hartree-Fock (PUHF) level of theory, as proposed by Yamaguchi.yi = n(LUNO+i)
where yi takes a value ranging from 0 to 1. The value of y0 (occupation number of the LUNO) increases from 0 to 1, which corresponds to the increase in the mixing of the anti-bonding (LUNO) and bonding [HONO (Highest Occupied Natural Orbital)] orbitals in the singlet ground-state wavefunction.